4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid

C23H24N6O4 — CID 11744384

IUPAC4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2cc(N=[N+]=[N-])ccc2C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N6O4/c1-2-3-4-21-26-13-18(29(21)14-15-5-7-16(8-6-15)22(30)31)12-25-20-11-17(27-28-24)9-10-19(20)23(32)33/h5-11,13,25H,2-4,12,14H2,1H3,(H,30,31)(H,32,33)
InChIKeyOUSOYKNKOOGMSZ-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.22
Rot. Bonds11

About 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid

4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid (PubChem CID 11744384) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid
PubChem CID11744384
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid
SMILESCCCCc1ncc(CNc2cc(N=[N+]=[N-])ccc2C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N6O4/c1-2-3-4-21-26-13-18(29(21)14-15-5-7-16(8-6-15)22(30)31)12-25-20-11-17(27-28-24)9-10-19(20)23(32)33/h5-11,13,25H,2-4,12,14H2,1H3,(H,30,31)(H,32,33)
InChIKeyOUSOYKNKOOGMSZ-UHFFFAOYSA-N
XLogP5.22
TPSA153.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 9978737
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CID 10603443
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CID 10647281
CID 10647281
CID 71456183
CID 71456183
CID 44316895
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CID 10320785
CID 10320785
CID 44316876
CID 44316876
CID 44316861
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CID 44316891
CID 44316891

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid (CID 11744384) is 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid is CCCCc1ncc(CNc2cc(N=[N+]=[N-])ccc2C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid?
The InChIKey is OUSOYKNKOOGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-2-3-4-21-26-13-18(29(21)14-15-5-7-16(8-6-15)22(30)31)12-25-20-11-17(27-28-24)9-10-19(20)23(32)33/h5-11,13,25H,2-4,12,14H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid?
4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid has a molecular weight of 448.48 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 11744384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).